About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 72695794) has the molecular formula C23H21ClN6O
and a molecular weight of 432.92 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
|---|
| PubChem CID | 72695794 |
|---|
| Molecular Formula | C23H21ClN6O |
|---|
| Molecular Weight | 432.92 g/mol |
|---|
| Exact Mass | 432.15 |
|---|
| IUPAC Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
|---|
| SMILES | C=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2nccn2)C1 |
|---|
| InChI | InChI=1S/C23H21ClN6O/c1-13-4-7-19(30-25-8-9-26-30)16(10-13)23(31)29-12-14(2)11-20(29)22-27-18-6-5-17(24)15(3)21(18)28-22/h4-10,20H,2,11-12H2,1,3H3,(H,27,28)/t20-/m0/s1 |
|---|
| InChIKey | XWMUMMVILIGXDD-FQEVSTJZSA-N |
|---|
| XLogP | 4.56 |
|---|
| TPSA | 79.70 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 432.92 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 72695794) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XWMUMMVILIGXDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-13-4-7-19(30-25-8-9-26-30)16(10-13)23(31)29-12-14(2)11-20(29)22-27-18-6-5-17(24)15(3)21(18)28-22/h4-10,20H,2,11-12H2,1,3H3,(H,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 432.92 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 72695794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).